ID: ALA2093826

Max Phase: Preclinical

Molecular Formula: C15H13N3O2S2

Molecular Weight: 331.42

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82433
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCSc1ccccc1C(=O)Nc1nnc(-c2cccs2)o1

Standard InChI:  InChI=1S/C15H13N3O2S2/c1-2-21-11-7-4-3-6-10(11)13(19)16-15-18-17-14(20-15)12-8-5-9-22-12/h3-9H,2H2,1H3,(H,16,18,19)

Standard InChI Key:  KTWJEBYDHITNSB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.42

Molecular Weight (Monoisotopic): 331.0449

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -2.83

References

1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening,  [10.6019/CHEMBL2093137]

Source

Source(1):

• WHO-TDR Malaria Screening